(3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[3-(propan-2-yloxy)propyl]-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase编号: 207771
• 分子式: C21H30N2O5S
• 平均质量: 422.5383
• 单一同位素质量: 422.18754307
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NCCCOC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NCCCOC(C)C)(C)C
• InChI: InChI=1S/C21H30N2O5S/c1-12(2)28-11-7-10-22-18(24)17-21(3,4)29-20-13-8-9-14(26-5)16(27-6)15(13)19(25)23(17)20/h8-9,12,17,20H,7,10-11H2,1-6H3,(H,22,24)/t17-,20?/m1/s1
• InChIKey: PFGGPLXKCSJHOL-DIAVIDTQSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-6,7-dimethoxy-2,2-dimethyl-5-oxo-N-[3-(propan-2-yloxy)propyl]-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC传统名: (3R)-N-(3-isopropoxypropyl)-6,7-dimethoxy-2,2-dimethyl-5-oxo-3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

登记号

• PubChem SID: 164263681
• PubChem CID: 16401922

理论计算性质

• Acid pKa: 13.04236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8043499
• LogD (pH = 7.4): 1.804349
• Log P: 1.8043499
• 摩尔折射率: 113.1728 cm^3
• 极化性: 43.850056 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds